Final Magnetic Moment11.466 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.961 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density6.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(Cu3O4)2 + Mn2O3 + MnO2 + ThO2 |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 281.1 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 292.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 238.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 168.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 281.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 159.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 168.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 318.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 337.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 159.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 292.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 281.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 238.5 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 238.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 238.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 224.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 168.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.0 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 318.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 281.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 281.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 168.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 281.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 292.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 224.9 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 292.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 159.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 281.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 238.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 238.5 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 292.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 281.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 224.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 292.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 281.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 318.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 281.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 281.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 281.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 224.9 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 318.1 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 318.1 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 318.1 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 292.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 168.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 238.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 1> | 292.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3CuF6 (mp-760812) | 0.2060 | 0.045 | 3 |
PrMn7O12 (mp-19354) | 0.2088 | 0.022 | 3 |
YCu7O12 (mvc-1832) | 0.1355 | 0.000 | 3 |
AlCu7O12 (mvc-1846) | 0.1518 | 0.209 | 3 |
PrMn7O12 (mp-567134) | 0.2763 | 0.022 | 3 |
HoMn4(CuO4)3 (mp-641065) | 0.0459 | 0.044 | 4 |
TmMn4(CuO4)3 (mp-640847) | 0.0484 | 0.044 | 4 |
DyMn4(CuO4)3 (mp-640859) | 0.0486 | 0.042 | 4 |
YMn4(CuO4)3 (mvc-13212) | 0.0477 | 0.040 | 4 |
MgCu3(SbO3)4 (mvc-7881) | 0.0451 | 0.215 | 4 |
CaCr2Cu3(SbO6)2 (mp-510534) | 0.1929 | 0.060 | 5 |
CaNb2Ga2(CuO4)3 (mp-686705) | 0.1932 | 0.111 | 5 |
CaGa2Cu3(SbO6)2 (mp-41331) | 0.1909 | 0.080 | 5 |
NdTi3Fe(CuO4)3 (mp-690601) | 0.2021 | 0.046 | 5 |
NdTi3Fe(CuO4)3 (mp-39888) | 0.2024 | 0.046 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Th Mn_pv Cu_pv O |
Final Energy/Atom-6.9900 eV |
Corrected Energy-154.7153 eV
Uncorrected energy = -139.7993 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -154.7153 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)